hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate

C44H36MnN8O6 — CID 139070747

About hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate

hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate (PubChem CID 139070747) has the molecular formula C44H36MnN8O6 and a molecular weight of 827.76 g/mol. Its IUPAC name is hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate.

Molecular Properties

• Compound Name: hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate
• PubChem CID: 139070747
• Molecular Formula: C44H36MnN8O6
• Molecular Weight: 827.76 g/mol
• Exact Mass: 827.21
• IUPAC Name: hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate
• SMILES: O.O.O=C([O-])CCCCC(=O)[O-].[Mn+2].c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
• InChI: InChI=1S/2C19H12N4.C6H10O4.Mn.2H2O/c2*1-2-6-12(7-3-1)19-22-17-13-8-4-10-20-15(13)16-14(18(17)23-19)9-5-11-21-16;7-5(8)3-1-2-4-6(9)10;;;/h2*1-11H,(H,22,23);1-4H2,(H,7,8)(H,9,10);;2*1H2/q;;;+2;;/p-2
• InChIKey: JZXZOIVOQUPPIV-UHFFFAOYSA-L
• XLogP: 5.05
• TPSA: 252.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.76
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate?

The IUPAC name of hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate (CID 139070747) is hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate.

What is the SMILES notation for hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate?

The canonical SMILES for hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate is O.O.O=C([O-])CCCCC(=O)[O-].[Mn+2].c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.

What is the InChIKey of hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate?

The InChIKey is JZXZOIVOQUPPIV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H12N4.C6H10O4.Mn.2H2O/c2*1-2-6-12(7-3-1)19-22-17-13-8-4-10-20-15(13)16-14(18(17)23-19)9-5-11-21-16;7-5(8)3-1-2-4-6(9)10;;;/h2*1-11H,(H,22,23);1-4H2,(H,7,8)(H,9,10);;2*1H2/q;;;+2;;/p-2.

What are the key properties of hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate?

hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate has a molecular weight of 827.76 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for hexanedioate;manganese(2+);bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate is sourced from PubChem (CID 139070747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).